The Study of Substituent Effect on Osmabenzene Complexes

• Main Authors: Reza Ghiasi, Roya Ahmadi
• Format: Article
• Language: English
• Published: Iranian Chemical Science and Technologies Association 2014-01-01
• Series: International Journal of New Chemistry
• Subjects: osmabenzene; substituent effect; dft calculations; (qtaim); (nics)
• Online Access: http://www.ijnc.ir/article_7206_3104d51c63f7cbc6af6c5178fabd9855.pdf

The electronic structure and properties of the osmaabenzenes and <em>para</em> substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in <em>para</em> substituted osmabenzenes complexes have been studied. The following substituents were taken into consideration: H, F, CH₃,OH, NH₂,CN, NO₂, CHO, and COOH. Basic measures of aromatic character were derived from the structure and nucleus-independent chemical shift (NICS). The NICS calculations indicate a correlation between NICS(1.5) and the hardness in  all species.   Quantum theory of atoms in molecule analysis (QTAIM) indicates a correlation between r(Os-C) bonds and the electron density of bond critical point in all species